Information card for entry 4513269

Structure parameters

• Common name: Sulfamethizole-bipyridine cocrystal
• Chemical name: 4-Amino-N-methyl-3H-1,3,4-thiadiazol-2-ylidene-benzenesulfonamide-4,4-Dipyridyl
• Formula: C19 H18 N6 O2 S2
• Calculated formula: C19 H18 N6 O2 S2
• SMILES: s1c([nH]nc1C)=NS(=O)(=O)c1ccc(N)cc1.n1ccc(c2ccncc2)cc1
• Title of publication: Novel Synthons in Sulfamethizole Cocrystals: Structure‒Property Relations and Solubility
• Authors of publication: Suresh, Kuthuru; Minkov, Vasily S.; Namila, Kranthi Kumar; Derevyannikova, Elizaveta; Losev, Evgeniy; Nangia, Ashwini; Boldyreva, Elena V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3498
• a: 8.1754 ± 0.0007 Å
• b: 18.612 ± 0.001 Å
• c: 13.169 ± 0.0011 Å
• α: 90°
• β: 93.048 ± 0.007°
• γ: 90°
• Cell volume: 2001 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No